69051918
  -OEChem-04232412563D

 70 74  0     0  0  0  0  0  0999 V2000
   -9.5337   -1.5837   -1.7207 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -4.1351    2.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    0.4416   -1.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542    2.2485   -0.3769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339   -1.5155    0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5245   -0.8970    2.4577 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3030   -2.4602   -0.2434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4275    1.0912   -0.6314 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053    3.7294    1.6453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138    2.7765    1.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   -2.1979    0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237   -3.8986   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557   -1.9638   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4366   -2.7356    2.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538   -4.3954    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387   -1.8150   -2.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8435   -0.8213   -2.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    1.2561   -1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4052    1.1815   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    2.0140   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985    2.1576   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    2.9285    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8227    2.9821    0.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514    1.9893    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411    0.4323   -0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640    3.6101    1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894    0.0877    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988    0.1223   -1.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955   -0.5666    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0531   -0.8768    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047   -0.5324   -1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714    3.1779   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3990   -0.8676   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5924   -0.5441    3.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3994   -1.5662   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5722    0.4839    0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5729   -0.9132   -1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7457    1.1369   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7460    0.4383   -0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2913   -1.1204    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1126   -2.6783    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9551   -4.4574   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510   -4.1150   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4142   -0.9842   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7733   -2.6244   -1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927   -2.2116    2.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796   -2.5951    3.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993   -5.4777    0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3732   -3.9277    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -2.7738   -2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4752   -1.4401   -3.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779   -1.2109   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1614   -0.7173   -3.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396    0.5004   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    3.6816    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685    1.0896   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    4.2579    2.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828    0.3317    1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392    0.3836   -2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3564   -0.7756   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4633    3.1297   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    4.1965   -1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0403    2.9200   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0175   -0.8770    4.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4640    0.5413    3.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401   -1.0713    3.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2698   -2.6187   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8173    1.0480    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8824    2.1882    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6601    0.9461   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 21  1  0  0  0  0
  4 32  1  0  0  0  0
  5 30  1  0  0  0  0
  5 33  1  0  0  0  0
  6 29  1  0  0  0  0
  6 34  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 56  1  0  0  0  0
  9 22  1  0  0  0  0
  9 26  2  0  0  0  0
 10 24  2  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 16  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 55  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 57  1  0  0  0  0
 27 29  1  0  0  0  0
 27 58  1  0  0  0  0
 28 31  2  0  0  0  0
 28 59  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 35 37  1  0  0  0  0
 35 67  1  0  0  0  0
 36 38  2  0  0  0  0
 36 68  1  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 38 69  1  0  0  0  0
 39 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69051918

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
94
95
41
53
92
50
123
57
17
37
119
69
111
33
124
130
34
79
49
107
91
64
21
97
122
73
104
121
89
43
98
11
76
86
106
42
32
125
115
127
31
35
15
8
75
82
40
39
25
61
132
99
44
20
102
62
18
117
66
131
48
101
70
74
87
65
90
19
103
108
116
55
85
93
26
23
113
78
46
126
105
16
128
88
27
22
110
68
28
112
80
13
81
96
51
100
12
129
83
1
5
120
14
10
6
38
56
118
47
2
36
133
77
84
7
71
3
60
29
72
67
59
9
24
114
58
63
109
54
52
30
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.19
10 -0.62
11 0.27
12 0.27
13 0.27
14 0.28
15 0.28
17 0.28
18 0.08
19 -0.15
2 -0.56
21 0.08
22 0.31
23 -0.15
24 0.41
25 0.1
26 0.47
27 -0.15
28 -0.15
29 0.08
3 -0.36
30 0.08
31 -0.15
32 0.28
33 0.08
34 0.28
35 -0.15
36 -0.15
37 0.19
38 -0.15
39 -0.15
4 -0.36
5 -0.17
54 0.15
55 0.15
56 0.4
57 0.15
58 0.15
59 0.15
6 -0.36
60 0.15
67 0.15
68 0.15
69 0.15
7 -0.81
70 0.15
8 -0.6
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 donor
3 8 10 24 cation
3 9 10 26 cation
6 18 19 20 21 22 23 rings
6 2 7 11 12 14 15 rings
6 25 27 28 29 30 31 rings
6 33 35 36 37 38 39 rings
6 9 10 20 22 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
041DA60E00000004

> <PUBCHEM_MMFF94_ENERGY>
152.1509

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.23

> <PUBCHEM_SHAPE_FINGERPRINT>
10079526 769 18337962169003244330
12047536 79 16630237035380090336
12522641 33 18262242244316836828
12539765 74 17678463176567497436
12655387 17 18124038936182960353
13782708 43 18408042901406358519
15183329 4 18059581321472600961
1577012 14 17131572590980377753
19301679 30 18272926090564577664
19304671 126 14418433091475180582
19841028 212 18344150301606075719
21344244 78 17346597461079026608
21458453 9 11239993490629248077
21703447 108 18413108347571516536
23569943 247 18262234409827237715
3418910 222 8142083200621000319
3633792 109 17775013418605615617
397830 11 10159702383285600459
4066623 53 18334572408603468580
4073 2 18124595542300341493
45266715 3 18337113474865115578
5223283 242 16370733586678906646
57359948 33 17530965804418490820
6697151 62 18130776868123840165
9831232 110 18115311201765056399

> <PUBCHEM_SHAPE_MULTIPOLES>
746.06
24.56
5.01
2.35
46.3
0.83
0.99
14.38
-8.85
-13.23
2.22
-1.42
1.01
-2.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1616.314

> <PUBCHEM_SHAPE_VOLUME>
409.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$